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Ab initio calculations of through‐space nuclear spin—spin coupling constants with the IPPP method
Author(s) -
Scuseria Gustavo E.,
Contreras Rubén H.
Publication year - 1986
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560300753
Subject(s) - fermi contact interaction , diamagnetism , coupling constant , ab initio , spin (aerodynamics) , chemistry , paramagnetism , propagator , spins , spin polarization , ab initio quantum chemistry methods , hamiltonian (control theory) , physics , atomic physics , condensed matter physics , quantum mechanics , magnetic field , electron , molecule , mathematical optimization , mathematics , thermodynamics
An ab initio version of the inner projections of the polarization propagator ( IPPP ) method to separate different transmission components of nuclear spin–spin coupling constants is presented. All four terms—Fermi contact, spin‐dipolar, Paramagnetic spin‐orbital, and diamagnetic spin‐orbital—contributing to the interaction energy of the nuclear spins are considered and their through‐space components analyzed for the 19 F– 1 H coupling of 1‐fluoro‐propane with a double zeta ( DZ ) basis set. Results obtained qualitatively agree with experimental data.